4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene

C15H10Br2F2N2O2 — CID 68879810

IUPAC4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene
SMILESCc1c(Br)cc(F)cc1[N+](=O)[O-].Fc1cc(Br)c2cc[nH]c2c1
InChIInChI=1S/C8H5BrFN.C7H5BrFNO2/c9-7-3-5(10)4-8-6(7)1-2-11-8;1-4-6(8)2-5(9)3-7(4)10(11)12/h1-4,11H;2-3H,1H3
InChIKeyIYUWZFJCVPVEMU-UHFFFAOYSA-N
MW448.06 g/mol
LogP5.87
Rot. Bonds1

About 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene

4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene (PubChem CID 68879810) has the molecular formula C15H10Br2F2N2O2 and a molecular weight of 448.06 g/mol. Its IUPAC name is 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene
PubChem CID68879810
Molecular FormulaC15H10Br2F2N2O2
Molecular Weight448.06 g/mol
Exact Mass445.91
IUPAC Name4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene
SMILESCc1c(Br)cc(F)cc1[N+](=O)[O-].Fc1cc(Br)c2cc[nH]c2c1
InChIInChI=1S/C8H5BrFN.C7H5BrFNO2/c9-7-3-5(10)4-8-6(7)1-2-11-8;1-4-6(8)2-5(9)3-7(4)10(11)12/h1-4,11H;2-3H,1H3
InChIKeyIYUWZFJCVPVEMU-UHFFFAOYSA-N
XLogP5.87
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.06
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole
CID 157280625
2-bromo-4-fluoro-N-methyl-6-nitroaniline
CID 119017200
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclobutan-1-amine
CID 66357869
1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene
CID 119024136
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene
CID 130140692
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclopentan-1-one
CID 79642871
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene?
The IUPAC name of 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene (CID 68879810) is 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene.
What is the SMILES notation for 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene?
The canonical SMILES for 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene is Cc1c(Br)cc(F)cc1[N+](=O)[O-].Fc1cc(Br)c2cc[nH]c2c1.
What is the InChIKey of 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene?
The InChIKey is IYUWZFJCVPVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN.C7H5BrFNO2/c9-7-3-5(10)4-8-6(7)1-2-11-8;1-4-6(8)2-5(9)3-7(4)10(11)12/h1-4,11H;2-3H,1H3.
What are the key properties of 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene?
4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene has a molecular weight of 448.06 g/mol, XLogP of 5.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene is sourced from PubChem (CID 68879810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).